(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 608094
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(=O)[nH]c4c(c3)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H25N3O3S/c24-20-16(9-15-3-1-2-4-17(15)21-20)11-23-8-7-22(10-14-5-6-14)18-12-27(25,26)13-19(18)23/h1-4,9,14,18-19H,5-8,10-13H2,(H,21,24)/t18-,19+/m1/s1
• InChIKey: BRBGCTRGYDJFFT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-oxo-1H-quinolin-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.18
• LOG S: -3.03
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.48909718
• LogD (pH = 7.4): 0.7312154
• Log P: 0.828256
• Molar Refractivity: 106.0721 cm^3
• Polarizability: 41.45489 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.555615
• H Acceptors: 5
• H Donor: 1